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3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7381acb5-914e-4866-84f2-ec4cf35fbf96
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H82O14/c1-31-16-15-17-48(55)65-51(37(7)50(63-14)33(3)20-23-42(52)35(5)45(62-13)30-47(53)54)34(4)19-22-39(57-8)28-43(60-11)32(2)18-21-40(58-9)29-44(61-12)36(6)46-26-38(27-49(56)64-46)25-41(24-31)59-10/h15-19,21-22,27,32-37,39-41,43-46,50-51H,20,23-26,28-30H2,1-14H3,(H,53,54)/b17-15+,21-18+,22-19+,31-16+/t32?,33?,34?,35?,36?,37?,39?,40?,41?,43?,44?,45?,46-,50?,51?/m1/s1
InChI Key CAIRKKJGUSKGIC-GOFNFUOESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82O14
Molecular Weight 919.20 g/mol
Exact Mass 918.57045729 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 8.07
H-Bond Acceptor 13
H-Bond Donor 1
Rotatable Bonds 17

Synonyms

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CHEMBL1976445
NSC-702925

2D Structure

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2D Structure of 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9525 95.25%
Caco-2 - 0.8547 85.47%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7558 75.58%
OATP2B1 inhibitior - 0.7233 72.33%
OATP1B1 inhibitior + 0.8147 81.47%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9912 99.12%
P-glycoprotein inhibitior + 0.7760 77.60%
P-glycoprotein substrate + 0.7592 75.92%
CYP3A4 substrate + 0.7260 72.60%
CYP2C9 substrate - 0.7993 79.93%
CYP2D6 substrate - 0.9033 90.33%
CYP3A4 inhibition - 0.7704 77.04%
CYP2C9 inhibition - 0.9489 94.89%
CYP2C19 inhibition - 0.9389 93.89%
CYP2D6 inhibition - 0.9435 94.35%
CYP1A2 inhibition - 0.8964 89.64%
CYP2C8 inhibition + 0.6915 69.15%
CYP inhibitory promiscuity - 0.9791 97.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8915 89.15%
Carcinogenicity (trinary) Non-required 0.6817 68.17%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.5903 59.03%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8134 81.34%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8448 84.48%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7471 74.71%
Acute Oral Toxicity (c) III 0.5651 56.51%
Estrogen receptor binding + 0.7629 76.29%
Androgen receptor binding + 0.7036 70.36%
Thyroid receptor binding + 0.5529 55.29%
Glucocorticoid receptor binding + 0.7643 76.43%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7539 75.39%
Honey bee toxicity - 0.6149 61.49%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8159 81.59%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.66% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.99% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.99% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.28% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.89% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.52% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.74% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.51% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 88.43% 89.63%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.97% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.52% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.21% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 85.10% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.82% 95.56%
CHEMBL3776 Q14790 Caspase-8 84.68% 97.06%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.73% 91.07%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.43% 94.08%
CHEMBL2996 Q05655 Protein kinase C delta 83.27% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.24% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.57% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.53% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.86% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.75% 90.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 5470537
LOTUS LTS0035265
wikiData Q105102034